Synthesis,molecular docking and antibacterial evaluation of new 1,4-naphthoquinone derivatives contains carbazole-6,11-dione moiety |
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Authors: | P. Ravichandiran D. Premnath S. Vasanthkumar |
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Affiliation: | 1. Department of Chemistry, School of Science & Humanities, Karunya University, Coimbatore, 641114, India 2. Department of Bioinformatics, School of Bio-technology & Health Sciences, Karunya University, Coimbatore, 641114, India
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Abstract: | A new series of new 1,4-naphthoquinone derivatives containing carbazole-6,11-dione moiety, which has not been reported yet, has been synthesized from 1,4-naphthoquinone and 4-aminophenylsulfone involving a Michael addition, benzoylation, and Pd-catalyzed coupling. This set of compounds has been evaluated for in vitro antibacterial studies against different Gram-positive and Gram-negative bacteria, and most of the synthesized compounds exhibited good antibacterial activity and the minimum inhibitory concentrations (MICs) are compared with the standard drugs used. Compound 7 exhibited good antibacterial activity among all the molecules studied with the best MIC of 2.1 μg/mL against Bacillus subtilis. To understand the molecular interactions with targeted proteins, the molecular docking of all the synthesized compounds were carried out; between 14 molecules docked, compound 7 was the one with the best glide and E model score of −7.73 and −95.37, respectively. In all docked molecules, compound 5 exhibited least glide and E model score of −4.55 and −101.56, respectively.FigureOpen in a separate windowᅟ |
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Keywords: | 1,4-Naphthoquinone Bacillus subtilis Carbazole Molecular docking Water as solvent |
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